FMO DATABASE

FMODB ID: 39M4L

Calculation Name: 5I5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I5H

Chain ID: A

ChEMBL ID:

UniProt ID: P0AD27

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5243010.918488
FMO2-HF: Nuclear repulsion	5114071.021078
FMO2-HF: Total energy	-128939.89741
FMO2-MP2: Total energy	-129319.697651

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:246:TYR)

Summations of interaction energy for fragment #1(A:246:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-46.87	-47.327	45.851	-18.037	-27.357	-0.041

Interaction energy analysis for fragmet #1(A:246:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	248	LEU	0	-0.043	-0.023	3.719	-1.563	0.332	0.029	-0.629	-1.296	0.004
4	A	249	SER	0	-0.125	-0.119	5.495	0.909	0.909	0.000	0.000	0.000	0.000
5	A	250	GLU	-1	-0.897	-0.945	6.636	-0.528	-0.528	0.000	0.000	0.000	0.000
6	A	251	LEU	0	-0.051	-0.019	6.718	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	252	ARG	1	0.955	0.985	9.825	0.901	0.901	0.000	0.000	0.000	0.000
8	A	253	TYR	0	0.069	0.014	11.144	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	254	ARG	1	0.842	0.929	15.676	0.314	0.314	0.000	0.000	0.000	0.000
10	A	255	ASP	-1	-0.757	-0.852	18.406	-0.201	-0.201	0.000	0.000	0.000	0.000
11	A	256	MET	0	0.054	0.026	18.347	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	257	GLY	0	0.031	0.037	17.734	0.031	0.031	0.000	0.000	0.000	0.000
13	A	258	THR	0	-0.087	-0.076	18.402	0.017	0.017	0.000	0.000	0.000	0.000
14	A	259	GLY	0	0.003	-0.003	19.307	0.012	0.012	0.000	0.000	0.000	0.000
15	A	260	GLN	0	-0.008	0.031	20.089	0.002	0.002	0.000	0.000	0.000	0.000
16	A	261	ASN	0	0.095	0.065	19.065	0.016	0.016	0.000	0.000	0.000	0.000
17	A	262	VAL	0	-0.018	-0.002	15.371	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	263	LEU	0	-0.015	0.003	18.439	0.041	0.041	0.000	0.000	0.000	0.000
19	A	264	LEU	0	-0.014	-0.003	13.172	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	265	ILE	0	0.022	0.006	17.373	0.041	0.041	0.000	0.000	0.000	0.000
21	A	266	THR	0	0.019	0.015	15.032	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	267	VAL	0	-0.013	-0.001	18.450	0.026	0.026	0.000	0.000	0.000	0.000
23	A	268	ASP	-1	-0.762	-0.854	19.078	0.112	0.112	0.000	0.000	0.000	0.000
24	A	269	GLY	0	0.015	0.002	19.296	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	270	LEU	0	0.002	0.008	21.930	0.009	0.009	0.000	0.000	0.000	0.000
26	A	271	ASN	0	-0.006	-0.007	23.456	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	272	TYR	0	0.058	0.022	23.600	0.000	0.000	0.000	0.000	0.000	0.000
28	A	273	SER	0	-0.005	-0.011	25.553	0.002	0.002	0.000	0.000	0.000	0.000
29	A	274	ARG	1	0.929	0.970	29.005	0.055	0.055	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.034	0.017	25.945	0.008	0.008	0.000	0.000	0.000	0.000
31	A	276	GLU	-1	-0.843	-0.918	28.963	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	277	LYS	1	0.896	0.943	30.995	0.070	0.070	0.000	0.000	0.000	0.000
33	A	278	GLN	0	-0.013	-0.019	31.027	0.003	0.003	0.000	0.000	0.000	0.000
34	A	279	MET	0	-0.058	-0.001	26.019	0.005	0.005	0.000	0.000	0.000	0.000
35	A	280	PRO	0	0.054	0.030	30.687	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	281	ALA	0	-0.003	-0.003	31.161	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	282	LEU	0	-0.030	-0.023	24.339	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	283	ALA	0	-0.023	-0.013	28.027	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	284	GLY	0	0.039	0.026	30.081	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	285	PHE	0	0.007	-0.008	24.059	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	286	ALA	0	-0.021	-0.031	26.473	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	287	GLU	-1	-0.952	-0.977	27.398	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	288	GLN	0	-0.069	-0.019	30.034	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	289	ASN	0	-0.050	-0.012	25.139	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	290	ILE	0	0.012	0.019	21.805	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	291	SER	0	0.016	0.008	23.175	0.000	0.000	0.000	0.000	0.000	0.000
47	A	292	PHE	0	0.010	-0.004	19.033	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	293	THR	0	-0.007	-0.036	22.000	0.004	0.004	0.000	0.000	0.000	0.000
49	A	294	ARG	1	0.839	0.925	22.157	0.284	0.284	0.000	0.000	0.000	0.000
50	A	295	HIS	0	0.056	0.060	14.305	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	296	MET	0	-0.034	-0.010	16.863	0.069	0.069	0.000	0.000	0.000	0.000
52	A	297	SER	0	0.008	-0.020	14.566	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	298	SER	0	0.027	0.008	10.447	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	299	GLY	0	0.017	-0.006	12.553	0.030	0.030	0.000	0.000	0.000	0.000
55	A	300	ASN	0	0.017	0.007	14.903	0.008	0.008	0.000	0.000	0.000	0.000
56	A	301	THR	0	0.014	0.007	16.747	0.020	0.020	0.000	0.000	0.000	0.000
57	A	302	THR	0	0.012	-0.006	15.954	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	303	ASP	-1	-0.885	-0.941	13.853	0.316	0.316	0.000	0.000	0.000	0.000
59	A	304	ASN	0	0.029	0.002	11.939	0.116	0.116	0.000	0.000	0.000	0.000
60	A	305	GLY	0	0.002	0.016	11.022	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	306	ILE	0	-0.009	-0.015	10.760	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	307	PHE	0	0.008	0.007	5.718	0.084	0.084	0.000	0.000	0.000	0.000
63	A	308	GLY	0	0.038	0.018	6.306	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	309	LEU	0	-0.045	-0.010	6.561	-0.675	-0.675	0.000	0.000	0.000	0.000
65	A	310	PHE	0	0.032	-0.004	6.328	-0.236	-0.236	0.000	0.000	0.000	0.000
66	A	311	TYR	0	0.003	0.003	2.244	-1.475	1.215	2.812	-1.678	-3.823	0.011
67	A	312	GLY	0	0.009	0.024	1.615	-18.388	-31.219	22.932	-6.338	-3.763	-0.056
68	A	313	ILE	0	-0.014	-0.009	2.726	-2.252	-0.028	1.426	-0.805	-2.846	0.008
69	A	314	SER	0	0.021	0.003	5.452	0.839	0.839	0.000	0.000	0.000	0.000
70	A	315	PRO	0	0.037	0.004	8.439	0.301	0.301	0.000	0.000	0.000	0.000
71	A	316	SER	0	-0.016	0.005	10.184	0.133	0.133	0.000	0.000	0.000	0.000
72	A	317	TYR	0	-0.038	-0.024	6.153	0.060	0.060	0.000	0.000	0.000	0.000
73	A	318	MET	0	-0.008	0.015	7.617	0.428	0.428	0.000	0.000	0.000	0.000
74	A	319	ASP	-1	-0.833	-0.916	8.887	0.870	0.870	0.000	0.000	0.000	0.000
75	A	320	GLY	0	-0.011	-0.006	8.081	0.062	0.062	0.000	0.000	0.000	0.000
76	A	321	ILE	0	-0.010	0.011	2.449	-0.915	0.199	1.191	-0.425	-1.880	0.002
77	A	322	LEU	0	-0.011	-0.002	5.855	0.122	0.122	0.000	0.000	0.000	0.000
78	A	323	SER	0	-0.086	-0.040	8.697	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	324	THR	0	-0.047	-0.035	6.383	0.213	0.213	0.000	0.000	0.000	0.000
80	A	325	ARG	1	0.897	0.954	8.169	-1.123	-1.123	0.000	0.000	0.000	0.000
81	A	326	THR	0	-0.002	-0.004	2.101	0.816	-0.416	5.833	-1.552	-3.048	-0.003
82	A	327	PRO	0	0.023	0.017	4.081	-1.556	-0.804	0.003	-0.247	-0.507	-0.001
83	A	328	ALA	0	0.045	0.012	2.225	-3.449	-1.325	3.464	-2.544	-3.045	-0.015
84	A	329	ALA	0	0.040	0.002	1.964	-7.982	-8.796	6.792	-2.006	-3.972	0.028
85	A	330	LEU	0	0.024	0.007	3.808	-2.776	-2.265	0.030	-0.115	-0.426	0.002
86	A	331	ILE	0	0.012	0.014	6.036	-0.513	-0.513	0.000	0.000	0.000	0.000
87	A	332	THR	0	-0.033	-0.018	5.794	-0.559	-0.559	0.000	0.000	0.000	0.000
88	A	333	ALA	0	0.005	0.001	7.823	-0.330	-0.330	0.000	0.000	0.000	0.000
89	A	334	LEU	0	-0.040	-0.022	9.750	-0.189	-0.189	0.000	0.000	0.000	0.000
90	A	335	ASN	0	0.029	0.008	10.992	-0.197	-0.197	0.000	0.000	0.000	0.000
91	A	336	GLN	0	-0.039	0.002	12.370	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	337	GLN	0	-0.091	-0.055	13.901	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	338	GLY	0	-0.008	-0.009	15.856	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	339	TYR	0	-0.115	-0.072	14.786	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	340	GLN	0	0.003	0.001	16.134	0.054	0.054	0.000	0.000	0.000	0.000
96	A	341	LEU	0	0.028	0.003	11.374	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	342	GLY	0	0.005	0.018	16.045	0.019	0.019	0.000	0.000	0.000	0.000
98	A	343	LEU	0	-0.011	-0.011	15.878	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	344	PHE	0	-0.041	-0.007	18.518	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	345	SER	0	0.053	0.012	20.279	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	346	SER	0	0.015	0.033	22.363	0.008	0.008	0.000	0.000	0.000	0.000
102	A	347	ASH	0	-0.084	-0.082	21.550	0.001	0.001	0.000	0.000	0.000	0.000
103	A	348	GLY	0	0.108	0.063	18.773	0.013	0.013	0.000	0.000	0.000	0.000
104	A	349	PHE	0	-0.034	-0.023	18.177	0.042	0.042	0.000	0.000	0.000	0.000
105	A	350	THR	0	-0.036	-0.026	20.085	0.025	0.025	0.000	0.000	0.000	0.000
106	A	351	SER	0	0.058	0.042	15.807	0.039	0.039	0.000	0.000	0.000	0.000
107	A	352	PRO	0	0.049	0.010	13.938	0.029	0.029	0.000	0.000	0.000	0.000
108	A	353	LEU	0	0.053	0.036	8.878	0.085	0.085	0.000	0.000	0.000	0.000
109	A	354	TYR	0	0.020	0.007	11.479	0.090	0.090	0.000	0.000	0.000	0.000
110	A	355	ARG	1	0.891	0.940	14.099	-0.406	-0.406	0.000	0.000	0.000	0.000
111	A	356	GLN	0	-0.055	-0.026	12.040	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	357	ALA	0	0.006	0.018	8.264	0.139	0.139	0.000	0.000	0.000	0.000
113	A	358	LEU	0	0.053	0.017	8.590	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	359	LEU	0	-0.064	-0.034	11.616	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	360	SER	0	-0.002	-0.005	13.056	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	361	ASP	-1	-0.891	-0.940	8.693	1.317	1.317	0.000	0.000	0.000	0.000
117	A	362	PHE	0	-0.073	-0.048	10.592	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	363	SER	0	-0.039	-0.015	14.919	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	364	MET	0	-0.041	0.001	17.643	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	365	PRO	0	0.017	0.019	19.750	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	366	SER	0	0.036	0.018	19.233	0.006	0.006	0.000	0.000	0.000	0.000
122	A	367	VAL	0	-0.045	-0.031	20.624	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	368	ARG	1	0.921	0.962	21.622	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	369	THR	0	-0.010	-0.023	24.486	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	370	GLN	0	0.003	-0.018	27.041	0.003	0.003	0.000	0.000	0.000	0.000
126	A	371	SER	0	0.024	0.002	28.976	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	372	ASP	-1	-0.696	-0.847	26.282	0.078	0.078	0.000	0.000	0.000	0.000
128	A	373	GLU	-1	-0.887	-0.945	28.185	0.055	0.055	0.000	0.000	0.000	0.000
129	A	374	GLN	0	0.043	0.016	30.051	0.007	0.007	0.000	0.000	0.000	0.000
130	A	375	THR	0	-0.008	0.010	23.965	0.009	0.009	0.000	0.000	0.000	0.000
131	A	376	ALA	0	0.039	0.028	26.856	0.002	0.002	0.000	0.000	0.000	0.000
132	A	377	THR	0	-0.016	-0.002	28.373	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	378	GLN	0	-0.034	-0.026	27.983	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	379	TRP	0	0.026	0.004	22.573	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	380	ILE	0	0.013	0.004	26.713	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	381	ASN	0	-0.036	-0.020	29.799	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	382	TRP	0	0.023	0.009	22.859	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	383	LEU	0	0.002	0.001	26.349	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	384	GLY	0	-0.042	-0.019	28.175	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	385	ARG	1	0.880	0.937	31.037	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	386	TYR	0	-0.041	-0.015	27.428	0.001	0.001	0.000	0.000	0.000	0.000
142	A	387	ALA	0	0.048	0.029	26.010	0.003	0.003	0.000	0.000	0.000	0.000
143	A	388	GLN	0	-0.145	-0.074	26.979	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	389	GLU	-1	-0.914	-0.954	28.668	0.077	0.077	0.000	0.000	0.000	0.000
145	A	390	ASP	-1	-0.885	-0.927	23.541	0.157	0.157	0.000	0.000	0.000	0.000
146	A	391	ASN	0	-0.058	-0.042	23.421	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	392	ARG	1	0.797	0.909	18.399	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	393	TRP	0	0.055	0.019	18.971	0.027	0.027	0.000	0.000	0.000	0.000
149	A	394	PHE	0	0.005	0.003	12.517	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	395	SER	0	-0.003	0.010	16.764	0.050	0.050	0.000	0.000	0.000	0.000
151	A	396	TRP	0	0.003	-0.018	13.264	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	397	VAL	0	-0.001	-0.002	17.447	0.027	0.027	0.000	0.000	0.000	0.000
153	A	398	SER	0	-0.042	-0.016	18.558	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	399	PHE	0	-0.001	-0.015	20.329	0.007	0.007	0.000	0.000	0.000	0.000
155	A	400	ASN	0	-0.040	-0.042	22.176	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	401	GLY	0	0.041	0.021	24.363	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	402	THR	0	-0.091	-0.064	24.902	0.001	0.001	0.000	0.000	0.000	0.000
158	A	403	ASN	0	-0.054	-0.041	22.605	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	404	ILE	0	-0.046	0.006	26.587	0.006	0.006	0.000	0.000	0.000	0.000
160	A	405	ASP	-1	-0.898	-0.952	29.461	0.067	0.067	0.000	0.000	0.000	0.000
161	A	406	ASP	-1	-0.831	-0.924	30.919	0.029	0.029	0.000	0.000	0.000	0.000
162	A	407	SER	0	0.016	-0.004	32.705	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	408	ASN	0	-0.070	-0.029	33.955	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	409	GLN	0	0.085	0.040	35.268	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	410	GLN	0	0.008	-0.015	36.083	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	411	ALA	0	-0.023	-0.015	38.022	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	412	PHE	0	0.041	0.031	28.352	0.000	0.000	0.000	0.000	0.000	0.000
168	A	413	ALA	0	0.051	0.029	33.654	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	414	ARG	1	0.909	0.949	34.982	0.002	0.002	0.000	0.000	0.000	0.000
170	A	415	LYS	1	0.918	0.967	34.189	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	416	TYR	0	0.065	0.030	27.137	0.001	0.001	0.000	0.000	0.000	0.000
172	A	417	SER	0	-0.027	-0.009	31.702	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	418	ARG	1	0.960	0.980	33.994	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	419	ALA	0	-0.009	-0.010	30.293	0.001	0.001	0.000	0.000	0.000	0.000
175	A	420	ALA	0	0.026	0.011	29.320	0.003	0.003	0.000	0.000	0.000	0.000
176	A	421	GLY	0	0.046	0.024	30.281	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	422	ASN	0	-0.014	-0.008	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	423	VAL	0	0.001	-0.005	25.543	0.005	0.005	0.000	0.000	0.000	0.000
179	A	424	ASP	-1	-0.787	-0.886	28.423	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	425	ASP	-1	-0.870	-0.924	29.786	0.000	0.000	0.000	0.000	0.000	0.000
181	A	426	GLN	0	-0.018	-0.012	28.524	0.006	0.006	0.000	0.000	0.000	0.000
182	A	427	ILE	0	0.020	0.005	24.784	0.004	0.004	0.000	0.000	0.000	0.000
183	A	428	ASN	0	0.026	0.008	27.486	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	429	ARG	1	0.785	0.885	30.726	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	430	VAL	0	0.016	0.010	24.747	0.002	0.002	0.000	0.000	0.000	0.000
186	A	431	LEU	0	0.002	-0.002	25.007	0.000	0.000	0.000	0.000	0.000	0.000
187	A	432	ASN	0	-0.017	-0.011	28.429	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	433	ALA	0	0.012	0.019	29.911	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	434	LEU	0	0.010	0.002	24.829	0.000	0.000	0.000	0.000	0.000	0.000
190	A	435	ARG	1	0.860	0.938	28.986	0.016	0.016	0.000	0.000	0.000	0.000
191	A	436	ASP	-1	-0.861	-0.938	31.521	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	437	SER	0	-0.107	-0.054	30.431	0.002	0.002	0.000	0.000	0.000	0.000
193	A	438	GLY	0	0.024	0.013	32.766	0.002	0.002	0.000	0.000	0.000	0.000
194	A	439	LYS	1	0.938	0.963	27.271	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	440	LEU	0	-0.012	0.016	26.250	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	441	ASP	-1	-0.877	-0.940	26.571	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	442	ASN	0	-0.028	-0.045	25.675	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	443	THR	0	-0.029	-0.007	21.999	0.010	0.010	0.000	0.000	0.000	0.000
199	A	444	VAL	0	0.003	-0.001	17.344	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	445	VAL	0	-0.011	-0.007	19.799	0.026	0.026	0.000	0.000	0.000	0.000
201	A	446	ILE	0	0.005	0.007	14.521	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	447	ILE	0	0.022	0.015	18.488	0.036	0.036	0.000	0.000	0.000	0.000
203	A	448	THR	0	-0.014	-0.030	15.110	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	449	ALA	0	0.010	0.007	17.948	0.043	0.043	0.000	0.000	0.000	0.000
205	A	450	GLY	0	0.023	0.009	15.276	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	451	ARG	1	0.843	0.931	15.869	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	452	GLY	0	0.059	0.039	18.541	0.008	0.008	0.000	0.000	0.000	0.000
208	A	453	ILE	0	-0.070	-0.032	21.673	0.022	0.022	0.000	0.000	0.000	0.000
209	A	454	PRO	0	0.064	0.038	25.155	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	455	LEU	0	-0.071	-0.053	27.745	0.012	0.012	0.000	0.000	0.000	0.000
211	A	456	SER	0	-0.020	-0.006	31.219	0.002	0.002	0.000	0.000	0.000	0.000
212	A	457	GLU	-1	-0.844	-0.924	32.047	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	458	GLU	-1	-0.928	-0.965	32.805	-0.072	-0.072	0.000	0.000	0.000	0.000
214	A	459	GLU	-1	-0.919	-0.962	27.649	-0.135	-0.135	0.000	0.000	0.000	0.000
215	A	460	GLU	-1	-0.934	-0.951	28.050	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	461	THR	0	-0.053	-0.032	30.258	0.006	0.006	0.000	0.000	0.000	0.000
217	A	462	PHE	0	-0.062	-0.049	24.486	0.000	0.000	0.000	0.000	0.000	0.000
218	A	463	ASP	-1	-0.838	-0.912	23.372	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	464	TRP	0	-0.044	-0.029	17.024	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	465	SER	0	-0.052	-0.037	22.392	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	466	HIS	0	0.066	0.015	23.051	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	467	GLY	0	-0.032	-0.006	23.426	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	468	HIS	0	0.008	-0.001	22.157	0.022	0.022	0.000	0.000	0.000	0.000
224	A	469	LEU	0	-0.009	0.004	17.393	0.004	0.004	0.000	0.000	0.000	0.000
225	A	470	GLN	0	-0.034	-0.016	18.897	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	471	VAL	0	-0.082	-0.027	17.280	0.035	0.035	0.000	0.000	0.000	0.000
227	A	472	PRO	0	-0.017	-0.008	20.632	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	473	LEU	0	0.011	0.018	16.160	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	474	VAL	0	0.008	0.020	19.844	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	475	ILE	0	-0.005	-0.012	16.947	0.005	0.005	0.000	0.000	0.000	0.000
231	A	476	HIS	1	0.842	0.926	20.936	0.101	0.101	0.000	0.000	0.000	0.000
232	A	477	TRP	0	0.034	-0.002	15.764	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	478	PRO	0	-0.018	0.004	22.251	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	479	GLY	0	0.007	0.000	24.952	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	480	THR	0	-0.059	-0.017	23.712	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	481	PRO	0	-0.015	0.001	26.292	0.010	0.010	0.000	0.000	0.000	0.000
237	A	482	ALA	0	0.051	0.026	27.499	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	483	GLN	0	-0.088	-0.046	25.330	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	484	ARG	1	0.909	0.948	26.132	0.154	0.154	0.000	0.000	0.000	0.000
240	A	485	ILE	0	0.009	0.025	21.075	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	486	ASN	0	0.032	0.012	23.552	0.007	0.007	0.000	0.000	0.000	0.000
242	A	487	ALA	0	-0.050	-0.031	20.782	0.008	0.008	0.000	0.000	0.000	0.000
243	A	488	LEU	0	-0.055	-0.017	19.149	0.016	0.016	0.000	0.000	0.000	0.000
244	A	489	THR	0	-0.011	-0.026	15.868	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	490	ASP	-1	-0.726	-0.864	11.747	-0.985	-0.985	0.000	0.000	0.000	0.000
246	A	491	HIS	0	0.005	-0.012	10.321	-0.145	-0.145	0.000	0.000	0.000	0.000
247	A	492	THR	0	-0.051	-0.025	7.261	-0.101	-0.101	0.000	0.000	0.000	0.000
248	A	493	ASP	-1	-0.750	-0.873	8.493	-1.313	-1.313	0.000	0.000	0.000	0.000
249	A	494	LEU	0	-0.033	-0.007	11.258	0.032	0.032	0.000	0.000	0.000	0.000
250	A	495	MET	0	-0.013	0.027	2.969	-0.298	0.137	0.038	-0.120	-0.354	-0.001
251	A	496	THR	0	-0.013	-0.009	8.119	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	497	THR	0	-0.031	-0.026	9.154	0.167	0.167	0.000	0.000	0.000	0.000
253	A	498	LEU	0	-0.007	0.004	10.061	0.112	0.112	0.000	0.000	0.000	0.000
254	A	499	MET	0	0.036	0.031	5.909	0.355	0.355	0.000	0.000	0.000	0.000
255	A	500	GLN	0	-0.018	0.007	10.064	0.137	0.137	0.000	0.000	0.000	0.000
256	A	501	ARG	1	0.876	0.899	13.210	0.551	0.551	0.000	0.000	0.000	0.000
257	A	502	LEU	0	-0.019	0.013	13.546	0.045	0.045	0.000	0.000	0.000	0.000
258	A	503	LEU	0	-0.012	-0.003	10.338	0.044	0.044	0.000	0.000	0.000	0.000
259	A	504	HIS	1	0.767	0.874	14.185	0.305	0.305	0.000	0.000	0.000	0.000
260	A	505	VAL	0	0.022	0.012	9.371	0.032	0.032	0.000	0.000	0.000	0.000
261	A	506	SER	0	-0.065	-0.048	12.737	-0.071	-0.071	0.000	0.000	0.000	0.000
262	A	507	THR	0	-0.020	0.001	8.839	0.131	0.131	0.000	0.000	0.000	0.000
263	A	508	PRO	0	0.024	0.010	10.780	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	509	ALA	0	0.060	0.013	8.433	-0.189	-0.189	0.000	0.000	0.000	0.000
265	A	510	SER	0	-0.001	-0.005	6.966	-0.436	-0.436	0.000	0.000	0.000	0.000
266	A	511	GLU	-1	-0.862	-0.868	6.461	-1.886	-1.886	0.000	0.000	0.000	0.000
267	A	512	TYR	0	-0.014	-0.008	3.103	-0.973	-0.240	0.065	-0.214	-0.584	0.001
268	A	513	SER	0	-0.008	-0.015	2.482	-7.101	-5.238	1.237	-1.353	-1.746	-0.021
269	A	514	GLN	0	-0.016	-0.001	4.677	0.764	0.843	-0.001	-0.011	-0.067	0.000
270	A	515	GLY	0	0.030	0.032	7.835	0.448	0.448	0.000	0.000	0.000	0.000
271	A	516	GLN	0	-0.085	-0.060	9.835	0.025	0.025	0.000	0.000	0.000	0.000
272	A	517	ASP	-1	-0.758	-0.870	12.814	-0.505	-0.505	0.000	0.000	0.000	0.000
273	A	518	LEU	0	0.027	0.019	14.105	0.067	0.067	0.000	0.000	0.000	0.000
274	A	519	PHE	0	0.001	0.000	16.222	0.055	0.055	0.000	0.000	0.000	0.000
275	A	520	ASN	0	-0.052	-0.011	17.900	0.087	0.087	0.000	0.000	0.000	0.000
276	A	521	PRO	0	0.037	0.017	19.806	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	522	GLN	0	-0.015	0.001	21.876	0.012	0.012	0.000	0.000	0.000	0.000
278	A	523	ARG	1	0.817	0.896	15.549	0.621	0.621	0.000	0.000	0.000	0.000
279	A	524	ARG	1	0.968	0.981	14.753	0.975	0.975	0.000	0.000	0.000	0.000
280	A	525	HIS	0	-0.010	-0.009	14.597	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	526	TYR	0	-0.017	-0.009	18.737	0.005	0.005	0.000	0.000	0.000	0.000
282	A	527	TRP	0	0.000	-0.007	14.264	0.060	0.060	0.000	0.000	0.000	0.000
283	A	528	VAL	0	0.025	0.031	15.312	-0.057	-0.057	0.000	0.000	0.000	0.000
284	A	529	THR	0	-0.081	-0.053	13.030	0.057	0.057	0.000	0.000	0.000	0.000
285	A	530	ALA	0	0.033	0.025	13.674	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	531	ALA	0	-0.022	-0.009	12.805	0.006	0.006	0.000	0.000	0.000	0.000
287	A	532	ASP	-1	-0.809	-0.895	14.534	0.065	0.065	0.000	0.000	0.000	0.000
288	A	533	ASN	0	-0.013	-0.013	14.529	0.031	0.031	0.000	0.000	0.000	0.000
289	A	534	ASP	-1	-0.921	-0.947	15.840	0.162	0.162	0.000	0.000	0.000	0.000
290	A	535	THR	0	-0.073	-0.047	18.131	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	536	LEU	0	-0.021	-0.005	14.386	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	537	ALA	0	-0.002	-0.001	17.237	0.021	0.021	0.000	0.000	0.000	0.000
293	A	538	ILE	0	-0.020	-0.018	17.582	-0.065	-0.065	0.000	0.000	0.000	0.000
294	A	539	THR	0	0.043	0.034	19.083	0.059	0.059	0.000	0.000	0.000	0.000
295	A	540	THR	0	-0.024	-0.029	20.523	-0.040	-0.040	0.000	0.000	0.000	0.000
296	A	541	PRO	0	0.022	-0.003	23.193	0.024	0.024	0.000	0.000	0.000	0.000
297	A	542	LYS	1	0.916	0.950	25.999	0.196	0.196	0.000	0.000	0.000	0.000
298	A	543	LYS	1	0.955	0.983	26.503	0.213	0.213	0.000	0.000	0.000	0.000
299	A	544	THR	0	0.023	0.028	22.316	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	545	LEU	0	-0.005	0.005	22.194	0.028	0.028	0.000	0.000	0.000	0.000
301	A	546	VAL	0	0.031	0.017	21.708	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	547	LEU	0	-0.028	-0.031	19.177	0.021	0.021	0.000	0.000	0.000	0.000
303	A	548	ASN	0	0.022	0.010	20.653	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	549	ASN	0	0.058	0.025	18.452	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	550	ASN	0	-0.052	-0.027	20.155	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	551	GLY	0	0.026	0.011	22.672	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	552	LYS	1	0.891	0.955	24.257	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	553	TYR	0	0.003	0.013	24.655	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	554	ARG	1	0.873	0.939	26.034	0.061	0.061	0.000	0.000	0.000	0.000
310	A	555	THR	0	0.044	0.032	26.380	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	556	TYR	0	-0.004	0.005	26.698	0.019	0.019	0.000	0.000	0.000	0.000
312	A	557	ASN	0	-0.034	-0.034	28.385	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	558	LEU	0	0.013	-0.019	27.830	0.003	0.003	0.000	0.000	0.000	0.000
314	A	559	ARG	1	0.869	0.953	30.308	0.100	0.100	0.000	0.000	0.000	0.000
315	A	560	GLY	0	0.068	0.062	30.209	0.008	0.008	0.000	0.000	0.000	0.000
316	A	561	GLU	-1	-0.807	-0.880	31.222	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	562	ARG	1	0.947	0.965	31.441	0.060	0.060	0.000	0.000	0.000	0.000
318	A	563	VAL	0	-0.051	-0.030	31.624	0.005	0.005	0.000	0.000	0.000	0.000
319	A	564	LYS	1	0.915	0.940	32.629	0.095	0.095	0.000	0.000	0.000	0.000
320	A	565	ASP	-1	-0.966	-0.988	28.905	-0.151	-0.151	0.000	0.000	0.000	0.000
321	A	566	GLU	-1	-0.834	-0.898	29.132	-0.166	-0.166	0.000	0.000	0.000	0.000
322	A	567	LYS	1	0.900	0.959	24.608	0.177	0.177	0.000	0.000	0.000	0.000
323	A	568	PRO	0	0.012	0.032	23.100	0.014	0.014	0.000	0.000	0.000	0.000
324	A	569	GLN	0	-0.032	-0.054	20.944	0.011	0.011	0.000	0.000	0.000	0.000
325	A	570	LEU	0	0.039	0.004	17.687	0.053	0.053	0.000	0.000	0.000	0.000
326	A	571	SER	0	0.014	0.009	15.156	0.008	0.008	0.000	0.000	0.000	0.000
327	A	572	LEU	0	0.008	0.029	11.083	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:246:TYR)